2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride

C10H10BrClF2O2S — CID 19757430

IUPAC2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride
SMILESCC(F)(F)CC(Br)c1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C10H10BrClF2O2S/c1-10(13,14)6-8(11)7-4-2-3-5-9(7)17(12,15)16/h2-5,8H,6H2,1H3
InChIKeyKMNLGNQQJWINKF-UHFFFAOYSA-N
MW347.61 g/mol
LogP4.10
Rot. Bonds4

About 2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride

2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride (PubChem CID 19757430) has the molecular formula C10H10BrClF2O2S and a molecular weight of 347.61 g/mol. Its IUPAC name is 2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride
PubChem CID19757430
Molecular FormulaC10H10BrClF2O2S
Molecular Weight347.61 g/mol
Exact Mass345.92
IUPAC Name2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride
SMILESCC(F)(F)CC(Br)c1ccccc1S(=O)(=O)Cl
InChIInChI=1S/C10H10BrClF2O2S/c1-10(13,14)6-8(11)7-4-2-3-5-9(7)17(12,15)16/h2-5,8H,6H2,1H3
InChIKeyKMNLGNQQJWINKF-UHFFFAOYSA-N
XLogP4.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.61
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride?
The IUPAC name of 2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride (CID 19757430) is 2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride?
The canonical SMILES for 2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride is CC(F)(F)CC(Br)c1ccccc1S(=O)(=O)Cl.
What is the InChIKey of 2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride?
The InChIKey is KMNLGNQQJWINKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClF2O2S/c1-10(13,14)6-8(11)7-4-2-3-5-9(7)17(12,15)16/h2-5,8H,6H2,1H3.
What are the key properties of 2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride?
2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride has a molecular weight of 347.61 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-3,3-difluorobutyl)benzenesulfonyl chloride is sourced from PubChem (CID 19757430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).